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CHEMDIV-ZINC04141800

 MMsINC code: MMs00928888
Type: Ionized
Formula: C21H28NO+
SMILES:   OC(CC[NH+]1CCCCC1)(c1cc(ccc1)C)c1ccccc1
InChI:   InChI=1/C21H27NO/c1-18-9-8-12-20(17-18)21(23,19-10-4-2-5-11-19)13-16-22-14-6-3-7-15-22/h2,4-5,8-12,17,23H,3,6-7,13-16H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.461 g/mol  logS: -4.22714  SlogP: 3.00132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156056  Sterimol/B1: 2.3604  Sterimol/B2: 3.16154  Sterimol/B3: 5.42775
  Sterimol/B4: 10.6687  Sterimol/L: 15.0414 
 
 Surface and Volume Properties
  Accessible surface: 601.756  Positive charged surface: 430.138  Negative charged surface: 171.618  Volume: 342.75
  Hydrophobic surface: 556.826  Hydrophilic surface: 44.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00928887
CHEMDIV-ZINC04141800